2-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-[1-(dimethylamino)propan-2-yl]-N-ethylacetamide

C13H22ClN3OS — CID 103190292

IUPAC2-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-[1-(dimethylamino)propan-2-yl]-N-ethylacetamide
SMILESCCN(C(=O)Cc1nc(CCl)cs1)C(C)CN(C)C
InChIInChI=1S/C13H22ClN3OS/c1-5-17(10(2)8-16(3)4)13(18)6-12-15-11(7-14)9-19-12/h9-10H,5-8H2,1-4H3
InChIKeyIHACRYAASBBYHK-UHFFFAOYSA-N
MW303.86 g/mol
LogP2.22
Rot. Bonds7

About 2-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-[1-(dimethylamino)propan-2-yl]-N-ethylacetamide

2-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-[1-(dimethylamino)propan-2-yl]-N-ethylacetamide (PubChem CID 103190292) has the molecular formula C13H22ClN3OS and a molecular weight of 303.86 g/mol. Its IUPAC name is 2-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-[1-(dimethylamino)propan-2-yl]-N-ethylacetamide.

Molecular Properties

Compound Name2-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-[1-(dimethylamino)propan-2-yl]-N-ethylacetamide
PubChem CID103190292
Molecular FormulaC13H22ClN3OS
Molecular Weight303.86 g/mol
Exact Mass303.12
IUPAC Name2-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-[1-(dimethylamino)propan-2-yl]-N-ethylacetamide
SMILESCCN(C(=O)Cc1nc(CCl)cs1)C(C)CN(C)C
InChIInChI=1S/C13H22ClN3OS/c1-5-17(10(2)8-16(3)4)13(18)6-12-15-11(7-14)9-19-12/h9-10H,5-8H2,1-4H3
InChIKeyIHACRYAASBBYHK-UHFFFAOYSA-N
XLogP2.22
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.86
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

2-N-[4-(chloromethyl)-1,3-thiazol-2-yl]-2-N-ethyl-1-N,1-N-dimethylpropane-1,2-diamine
CID 103190462
2-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-cyclopropyl-N-(3-methylbutyl)acetamide
CID 78974447
N-benzyl-2-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-ethylacetamide
CID 43319974
2-[4-(chloromethyl)-1,3-thiazol-2-yl]-N,N-bis(2-ethoxyethyl)acetamide
CID 82937845
2-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-(5-hydroxypentyl)-N-methylacetamide
CID 107201763
2-[4-(chloromethyl)-1,3-thiazol-2-yl]-1-(4-propan-2-ylpiperidin-1-yl)ethanone
CID 103500682
2-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-methylacetamide
CID 16768117
N-[[4-(chloromethyl)-1,3-thiazol-2-yl]methyl]-N,3-dimethylbutan-1-amine
CID 61428998
2-[[4-(chloromethyl)-1,3-thiazol-2-yl]methyl-methylamino]propan-1-ol
CID 104553242
2-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-hexan-2-ylacetamide
CID 62199892
2-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-(4-methylpentan-2-yl)acetamide
CID 43372505
N-[[4-(chloromethyl)-1,3-thiazol-2-yl]methyl]-N-methylpropan-2-amine
CID 43138343

Frequently Asked Questions

What is the IUPAC name of 2-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-[1-(dimethylamino)propan-2-yl]-N-ethylacetamide?
The IUPAC name of 2-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-[1-(dimethylamino)propan-2-yl]-N-ethylacetamide (CID 103190292) is 2-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-[1-(dimethylamino)propan-2-yl]-N-ethylacetamide.
What is the SMILES notation for 2-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-[1-(dimethylamino)propan-2-yl]-N-ethylacetamide?
The canonical SMILES for 2-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-[1-(dimethylamino)propan-2-yl]-N-ethylacetamide is CCN(C(=O)Cc1nc(CCl)cs1)C(C)CN(C)C.
What is the InChIKey of 2-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-[1-(dimethylamino)propan-2-yl]-N-ethylacetamide?
The InChIKey is IHACRYAASBBYHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22ClN3OS/c1-5-17(10(2)8-16(3)4)13(18)6-12-15-11(7-14)9-19-12/h9-10H,5-8H2,1-4H3.
What are the key properties of 2-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-[1-(dimethylamino)propan-2-yl]-N-ethylacetamide?
2-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-[1-(dimethylamino)propan-2-yl]-N-ethylacetamide has a molecular weight of 303.86 g/mol, XLogP of 2.22, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-[1-(dimethylamino)propan-2-yl]-N-ethylacetamide is sourced from PubChem (CID 103190292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).